PubChemLite - (2s)-2-tert-butyl-4-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-3-hydroxy-1-isopentyl-2h-pyrrol-5-one (C20H27N3O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CCN1[C@H](C(=C(C1=O)C2=NS(=O)(=O)C3=CC=CC=C3N2)O)C(C)(C)C

InChI

InChI=1S/C20H27N3O4S/c1-12(2)10-11-23-17(20(3,4)5)16(24)15(19(23)25)18-21-13-8-6-7-9-14(13)28(26,27)22-18/h6-9,12,17,24H,10-11H2,1-5H3,(H,21,22)/t17-/m1/s1

InChIKey

YCBGRLLUXMFKAM-QGZVFWFLSA-N

Compound name

(2S)-2-tert-butyl-4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-3-hydroxy-1-(3-methylbutyl)-2H-pyrrol-5-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	406.17952	196.4
[M+Na]+	428.16146	205.3
[M-H]-	404.16496	198.1
[M+NH4]+	423.20606	208.0
[M+K]+	444.13540	199.7
[M+H-H2O]+	388.16950	190.2
[M+HCOO]-	450.17044	203.2
[M+CH3COO]-	464.18609	218.7
[M+Na-2H]-	426.14691	194.8
[M]+	405.17169	200.1
[M]-	405.17279	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.17952

196.4

[M+Na]+

428.16146

205.3

[M-H]-

404.16496

198.1

[M+NH4]+

423.20606

208.0

[M+K]+

444.13540

199.7

[M+H-H2O]+

388.16950

190.2

[M+HCOO]-

450.17044

203.2

[M+CH3COO]-

464.18609

218.7

[M+Na-2H]-

426.14691

194.8

[M]+

405.17169

200.1

[M]-

405.17279

200.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2s)-2-tert-butyl-4-(1,1-dioxo-4h-1$l^{6},2,4-benzothiadiazin-3-yl)-3-hydroxy-1-isopentyl-2h-pyrrol-5-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe